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672310-19-9

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Basic Information
CAS No.: 672310-19-9
Name: (+/-)-7-Hydroxy-1,2,3,4-tetrahydro-3-isoquinoline-4-carboxylic acid methyl ester HCl
Molecular Structure:
Molecular Structure of 672310-19-9 ((+/-)-7-Hydroxy-1,2,3,4-tetrahydro-3-isoquinoline-4-carboxylic acid methyl ester HCl)
Formula: C11H14ClNO3
Molecular Weight: 243.6868
Synonyms: Methyl 6-hydroxy-1, 2, 3, 4-tetrahydroisoquinoline-1-carboxylate hydrochloride;
Boiling Point: 369.7 °C at 760 mmHg
Flash Point: 177.4 °C
PSA: 58.56000
LogP: 1.88280
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Specification

The (+/-)-7-Hydroxy-1, 2, 3, 4-tetrahydro-3-isoquinoline-4-carboxylic acid methyl ester HCl, with the CAS registry number 672310-19-9, is also known as 1-Isoquinolinecarboxylic acid, 1, 2, 3, 4-tetrahydro-6-hydroxy-, methyl ester, hydrochloride (1:1). This chemical's molecular formula is C11H14ClNO3 and molecular weight is 243.6868. What's more, its systematic name is Methyl 6-hydroxy-1, 2, 3, 4-tetrahydroisoquinoline-1-carboxylate hydrochloride.

Physical properties about (+/-)-7-Hydroxy-1, 2, 3, 4-tetrahydro-3-isoquinoline-4-carboxylic acid methyl ester HCl are: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.98; (4)ACD/LogD (pH 7.4): -0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 9.04; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.77 Å2; (13)Flash Point: 177.4 °C; (14)Enthalpy of Vaporization: 64.08 kJ/mol; (15)Boiling Point: 369.7 °C at 760 mmHg; (16)Vapour Pressure: 5.47E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O=C(OC)C2c1c(cc(O)cc1)CCN2
(2) InChI: InChI=1/C11H13NO3.ClH/c1-15-11(14)10-9-3-2-8(13)6-7(9)4-5-12-10;/h2-3,6,10,12-13H,4-5H2,1H3;1H
(3) InChIKey: HXDVRGIRDFSOGY-UHFFFAOYAN